[(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium

C36H79N7O3+4 — CID 140787319

IUPAC[(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H]([NH3+])CCCC[NH3+])CCCNC(=O)[C@@H]([NH3+])CCCC[NH3+]
InChIInChI=1S/C36H75N7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34(44)43(30-21-28-41-35(45)32(39)23-17-19-26-37)31-22-29-42-36(46)33(40)24-18-20-27-38/h32-33H,2-31,37-40H2,1H3,(H,41,45)(H,42,46)/p+4/t32-,33-/m0/s1
InChIKeyUSJGCXBXJMTFPV-LQJZCPKCSA-R
MW658.07 g/mol
LogP2.13
Rot. Bonds34

About [(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium

[(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium (PubChem CID 140787319) has the molecular formula C36H79N7O3+4 and a molecular weight of 658.07 g/mol. Its IUPAC name is [(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium
PubChem CID140787319
Molecular FormulaC36H79N7O3+4
Molecular Weight658.07 g/mol
Exact Mass657.62
IUPAC Name[(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H]([NH3+])CCCC[NH3+])CCCNC(=O)[C@@H]([NH3+])CCCC[NH3+]
InChIInChI=1S/C36H75N7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34(44)43(30-21-28-41-35(45)32(39)23-17-19-26-37)31-22-29-42-36(46)33(40)24-18-20-27-38/h32-33H,2-31,37-40H2,1H3,(H,41,45)(H,42,46)/p+4/t32-,33-/m0/s1
InChIKeyUSJGCXBXJMTFPV-LQJZCPKCSA-R
XLogP2.13
TPSA189.07 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.07
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium with MolForge

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Related Compounds

[(2R)-1-[3-[3-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]propyl-octanoylamino]propylamino]-4-methyl-1-oxopentan-2-yl]azanium
CID 140787331
[(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium
CID 140787333
N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide
CID 129148802
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
CID 59961361
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302
(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
CID 129148822
N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane
CID 160701785
N,N-bis(3-hydroxypropyl)icosanamide
CID 102118836

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium?
The IUPAC name of [(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium (CID 140787319) is [(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium.
What is the SMILES notation for [(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium?
The canonical SMILES for [(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium is CCCCCCCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H]([NH3+])CCCC[NH3+])CCCNC(=O)[C@@H]([NH3+])CCCC[NH3+].
What is the InChIKey of [(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium?
The InChIKey is USJGCXBXJMTFPV-LQJZCPKCSA-R. The full InChI is InChI=1S/C36H75N7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34(44)43(30-21-28-41-35(45)32(39)23-17-19-26-37)31-22-29-42-36(46)33(40)24-18-20-27-38/h32-33H,2-31,37-40H2,1H3,(H,41,45)(H,42,46)/p+4/t32-,33-/m0/s1.
What are the key properties of [(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium?
[(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium has a molecular weight of 658.07 g/mol, XLogP of 2.13, 34 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-azaniumyl-1-[3-[3-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]propyl-octadecanoylamino]propylamino]-1-oxohexan-2-yl]azanium is sourced from PubChem (CID 140787319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).